[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C22H25ClN4O2S — CID 19503182

IUPAC[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(C)cc1CN1CCN(C(=O)c2cc(COc3ccccc3Cl)cs2)CC1
InChIInChI=1S/C22H25ClN4O2S/c1-16-18(12-25(2)24-16)13-26-7-9-27(10-8-26)22(28)21-11-17(15-30-21)14-29-20-6-4-3-5-19(20)23/h3-6,11-12,15H,7-10,13-14H2,1-2H3
InChIKeyVKUIZTHWNGSAAM-UHFFFAOYSA-N
MW444.99 g/mol
LogP3.98
Rot. Bonds6

About [4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19503182) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is [4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19503182
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC Name[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(C)cc1CN1CCN(C(=O)c2cc(COc3ccccc3Cl)cs2)CC1
InChIInChI=1S/C22H25ClN4O2S/c1-16-18(12-25(2)24-16)13-26-7-9-27(10-8-26)22(28)21-11-17(15-30-21)14-29-20-6-4-3-5-19(20)23/h3-6,11-12,15H,7-10,13-14H2,1-2H3
InChIKeyVKUIZTHWNGSAAM-UHFFFAOYSA-N
XLogP3.98
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19503143
[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 19503215
(4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19488767
[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19479155
4-[(2-chlorophenoxy)methyl]-N-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19503218
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19498826
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19503440
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxyphenoxy)methyl]thiophen-2-yl]methanone
CID 19496991
[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19483395
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone
CID 19495105
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19503399
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone
CID 19501052

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19503182) is [4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1nn(C)cc1CN1CCN(C(=O)c2cc(COc3ccccc3Cl)cs2)CC1.
What is the InChIKey of [4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is VKUIZTHWNGSAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-16-18(12-25(2)24-16)13-26-7-9-27(10-8-26)22(28)21-11-17(15-30-21)14-29-20-6-4-3-5-19(20)23/h3-6,11-12,15H,7-10,13-14H2,1-2H3.
What are the key properties of [4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 444.99 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19503182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).